CID 5276713

Ru69874

Structural Information

Molecular Formula
C51H81N5O13
SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C([C@H](C(=O)O1)C)OC3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN5C=C(N=C5)C6=CN=CC=C6)C
InChI
InChI=1S/C51H81N5O13/c1-15-38-51(10)43(56(48(61)69-51)22-17-16-21-55-27-36(53-28-55)35-19-18-20-52-26-35)31(4)40(57)29(2)24-50(9,63-14)45(68-47-41(58)37(54(11)12)23-30(3)64-47)32(5)42(33(6)46(60)66-38)67-39-25-49(8,62-13)44(59)34(7)65-39/h18-20,26-34,37-39,41-45,47,58-59H,15-17,21-25H2,1-14H3/t29-,30-,31+,32+,33-,34+,37+,38-,39?,41-,42?,43-,44+,45-,47+,49-,50-,51-/m1/s1
InChIKey
LSUFMKOMGWIEMZ-ITNFKIGKSA-N
Compound name
(1S,2R,5R,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

971.58307 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.59035 286.0
[M+Na]+ 994.57229 291.4
[M-H]- 970.57579 281.7
[M+NH4]+ 989.61689 286.3
[M+K]+ 1010.5462 274.5
[M+H-H2O]+ 954.58033 270.7
[M+HCOO]- 1016.5813 287.1
[M+CH3COO]- 1030.5969 289.8
[M+Na-2H]- 992.55774 300.6
[M]+ 971.58252 295.8
[M]- 971.58362 295.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.